About: Metallacarboranes and their interactions: theoretical insights and their applicability

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	This tutorial review will deal with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. This contribution is devoted to guide experimental chemists through calculations that some years ago were reserved to theoretical specialists. The widespread availability of fast computers enables nowadays studies of complex compounds (e.g. metallacarboranes) from different perspectives including simulation of NMR, infrared or Raman spectra and calculation of other properties such as atomic charges or inter-/intramolecular interactions. The insights gained on the basis of theoretical calculations are crucial for either finding novel or improving existing applications of metallacarboranes. For example, in the case of enzyme inhibitors, the interactions of the metallacarboranes with the surrounding protein and how the interaction affects the efficiency are difficult problems to study experimentally. The use of theoretical tools can provide a detailed understanding of the physico-chemical basis of the interactions and thus offers a chance to control the overall process. This tutorial review will deal with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. This contribution is devoted to guide experimental chemists through calculations that some years ago were reserved to theoretical specialists. The widespread availability of fast computers enables nowadays studies of complex compounds (e.g. metallacarboranes) from different perspectives including simulation of NMR, infrared or Raman spectra and calculation of other properties such as atomic charges or inter-/intramolecular interactions. The insights gained on the basis of theoretical calculations are crucial for either finding novel or improving existing applications of metallacarboranes. For example, in the case of enzyme inhibitors, the interactions of the metallacarboranes with the surrounding protein and how the interaction affects the efficiency are difficult problems to study experimentally. The use of theoretical tools can provide a detailed understanding of the physico-chemical basis of the interactions and thus offers a chance to control the overall process. (en)
Title	Metallacarboranes and their interactions: theoretical insights and their applicability Metallacarboranes and their interactions: theoretical insights and their applicability (en)
skos:prefLabel	Metallacarboranes and their interactions: theoretical insights and their applicability Metallacarboranes and their interactions: theoretical insights and their applicability (en)
skos:notation	RIV/61388963:_____/12:00376887!RIV13-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAAX00320901), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Lepšík, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	149642
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00376887
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density-functional theory; nonlinear-optical properties; NMR chemical-shifts; HIV protease; sandwich complexes (en)
http://linked.open.../riv/klicoveSlovo	HIV protease NMR chemical-shifts nonlinear-optical properties sandwich complexes density-functional theory
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[38C6B9722CC5]
http://linked.open...i/riv/nazevZdroje	Chemical Society Reviews
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Functionalized boron clusters as viral enzyme inhihitors
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	41
http://linked.open...iv/tvurceVysledku	Lepšík, Martin Farras, P. Juárez-Pérez, E. J. Luque, R. Núnez, R. Teixidor, F.
http://linked.open...ain/vavai/riv/wos	000302559700001
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0306-0012
number of pages	19 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c2cs15338f

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